Analytical infrared intensities for periodic systems with local basis sets

Details Analytical infrared intensities for periodic systems with local basis sets Analytical infrared intensities for periodic systems with local basis sets

2008-02-22

arxiv.org/abs/0802.3385v2

Physics

Condensed Matter

Materials Science

16 pages, 3 figures, 4 tables, submitted to Phys. Rev. B

Scientific paper

10.1103/PhysRevB.77.165131

We report a method for the efficient evaluation of analytic infrared (IR) intensities within generalized Kohn-Sham density functional theory using Gaussian orbitals and periodic boundary conditions. A discretized form of the Berry phase is used to evaluate a periodic dipole moment and its derivatives with respect to in-phase nuclear coordinate displacements. Benchmark calculations are presented for one-dimensional chains of water molecules and poly(paraphenylenevinylene).

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